cyclopentyl (2S)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(2-methoxyethyl)benzimidazol-5-yl]methylamino]-4-methoxybutanoate

C28H38N4O5 — CID 134256677

IUPACcyclopentyl (2S)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(2-methoxyethyl)benzimidazol-5-yl]methylamino]-4-methoxybutanoate
SMILESCOCC[C@H](NCc1ccc2c(c1)nc(-c1cc(C)c(=O)n(C)c1)n2CCOC)C(=O)OC1CCCC1
InChIInChI=1S/C28H38N4O5/c1-19-15-21(18-31(2)27(19)33)26-30-24-16-20(9-10-25(24)32(26)12-14-36-4)17-29-23(11-13-35-3)28(34)37-22-7-5-6-8-22/h9-10,15-16,18,22-23,29H,5-8,11-14,17H2,1-4H3/t23-/m0/s1
InChIKeyDEGODDWHBALUSI-QHCPKHFHSA-N
MW510.64 g/mol
LogP3.34
Rot. Bonds12

About cyclopentyl (2S)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(2-methoxyethyl)benzimidazol-5-yl]methylamino]-4-methoxybutanoate

cyclopentyl (2S)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(2-methoxyethyl)benzimidazol-5-yl]methylamino]-4-methoxybutanoate (PubChem CID 134256677) has the molecular formula C28H38N4O5 and a molecular weight of 510.64 g/mol. Its IUPAC name is cyclopentyl (2S)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(2-methoxyethyl)benzimidazol-5-yl]methylamino]-4-methoxybutanoate.

Molecular Properties

Compound Namecyclopentyl (2S)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(2-methoxyethyl)benzimidazol-5-yl]methylamino]-4-methoxybutanoate
PubChem CID134256677
Molecular FormulaC28H38N4O5
Molecular Weight510.64 g/mol
Exact Mass510.28
IUPAC Namecyclopentyl (2S)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(2-methoxyethyl)benzimidazol-5-yl]methylamino]-4-methoxybutanoate
SMILESCOCC[C@H](NCc1ccc2c(c1)nc(-c1cc(C)c(=O)n(C)c1)n2CCOC)C(=O)OC1CCCC1
InChIInChI=1S/C28H38N4O5/c1-19-15-21(18-31(2)27(19)33)26-30-24-16-20(9-10-25(24)32(26)12-14-36-4)17-29-23(11-13-35-3)28(34)37-22-7-5-6-8-22/h9-10,15-16,18,22-23,29H,5-8,11-14,17H2,1-4H3/t23-/m0/s1
InChIKeyDEGODDWHBALUSI-QHCPKHFHSA-N
XLogP3.34
TPSA96.61 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.64
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

cyclopentyl (3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(2-methoxyethyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate
CID 134256786
cyclopentyl (2S,3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(1-methoxypropan-2-yl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate
CID 134248005
cyclobutyl 2-[[1-(1-acetylpiperidin-3-yl)-2-(1,5-dimethyl-6-oxo-3-pyridinyl)benzimidazol-5-yl]methylamino]butanoate
CID 139566701
cyclopentyl (3R)-3-hydroxy-2-[[1-(2-methoxyethyl)-2-(5-methyl-6-oxo-1H-pyridin-3-yl)benzimidazol-5-yl]methylamino]butanoate
CID 137282827
oxan-4-yl (2S)-2-[[1-(2-methoxyethyl)-2-(5-methyl-6-oxo-1H-pyridin-3-yl)benzimidazol-5-yl]methylamino]-5-methylhexanoate
CID 137282809
cyclobutyl (2S,3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(1-methoxybutan-2-yl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate
CID 122538777
cyclobutyl (2S)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(1-methoxypentan-2-yl)benzimidazol-5-yl]methylamino]-3-methylbutanoate;molecular hydrogen
CID 145155228
5-[5-[[[(3R)-1-(2,2-dimethylpropoxy)-3-hydroxybutan-2-yl]amino]methyl]-1-(2-methoxyethyl)benzimidazol-2-yl]-1,3-dimethylpyridin-2-one
CID 146339476
cyclobutyl (2S,3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(1-methoxyhexan-2-yl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate
CID 134256697
2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-[(4-methylmorpholin-3-yl)methyl]benzimidazol-5-yl]methylamino]-3-methoxypropanoic acid
CID 134248047
cyclopentyl 3-methoxy-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxetan-3-ylmethyl)benzimidazol-5-yl]methylamino]propanoate
CID 137313811
2,2-dimethylpropyl (3R)-2-[2-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(2-methoxyethyl)benzimidazol-5-yl]ethyl]-3-hydroxybutanoate
CID 158699026

Frequently Asked Questions

What is the IUPAC name of cyclopentyl (2S)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(2-methoxyethyl)benzimidazol-5-yl]methylamino]-4-methoxybutanoate?
The IUPAC name of cyclopentyl (2S)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(2-methoxyethyl)benzimidazol-5-yl]methylamino]-4-methoxybutanoate (CID 134256677) is cyclopentyl (2S)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(2-methoxyethyl)benzimidazol-5-yl]methylamino]-4-methoxybutanoate.
What is the SMILES notation for cyclopentyl (2S)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(2-methoxyethyl)benzimidazol-5-yl]methylamino]-4-methoxybutanoate?
The canonical SMILES for cyclopentyl (2S)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(2-methoxyethyl)benzimidazol-5-yl]methylamino]-4-methoxybutanoate is COCC[C@H](NCc1ccc2c(c1)nc(-c1cc(C)c(=O)n(C)c1)n2CCOC)C(=O)OC1CCCC1.
What is the InChIKey of cyclopentyl (2S)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(2-methoxyethyl)benzimidazol-5-yl]methylamino]-4-methoxybutanoate?
The InChIKey is DEGODDWHBALUSI-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H38N4O5/c1-19-15-21(18-31(2)27(19)33)26-30-24-16-20(9-10-25(24)32(26)12-14-36-4)17-29-23(11-13-35-3)28(34)37-22-7-5-6-8-22/h9-10,15-16,18,22-23,29H,5-8,11-14,17H2,1-4H3/t23-/m0/s1.
What are the key properties of cyclopentyl (2S)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(2-methoxyethyl)benzimidazol-5-yl]methylamino]-4-methoxybutanoate?
cyclopentyl (2S)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(2-methoxyethyl)benzimidazol-5-yl]methylamino]-4-methoxybutanoate has a molecular weight of 510.64 g/mol, XLogP of 3.34, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl (2S)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(2-methoxyethyl)benzimidazol-5-yl]methylamino]-4-methoxybutanoate is sourced from PubChem (CID 134256677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).